(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide

C21H22F3N5O — CID 69107964

IUPAC(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)Nc2ccc(N)cc2)[C@@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O/c1-13-12-29(20(30)27-17-6-4-16(26)5-7-17)14(2)11-28(13)18-8-3-15(10-25)19(9-18)21(22,23)24/h3-9,13-14H,11-12,26H2,1-2H3,(H,27,30)/t13-,14+/m1/s1
InChIKeyLWHXSSODNNXQDZ-KGLIPLIRSA-N
MW417.44 g/mol
LogP4.29
Rot. Bonds2

About (2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide

(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 69107964) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is (2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
PubChem CID69107964
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)Nc2ccc(N)cc2)[C@@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O/c1-13-12-29(20(30)27-17-6-4-16(26)5-7-17)14(2)11-28(13)18-8-3-15(10-25)19(9-18)21(22,23)24/h3-9,13-14H,11-12,26H2,1-2H3,(H,27,30)/t13-,14+/m1/s1
InChIKeyLWHXSSODNNXQDZ-KGLIPLIRSA-N
XLogP4.29
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 11554146
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride
CID 11539736
4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-thiophen-2-ylpiperazine-1-carboxamide
CID 18753351
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139895087
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
CID 139900039
(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611073
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide
CID 139941565
(2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 10320641
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
CID 126611020
(2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
CID 56962750
(2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611072

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide (CID 69107964) is (2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(C(=O)Nc2ccc(N)cc2)[C@@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is LWHXSSODNNXQDZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-13-12-29(20(30)27-17-6-4-16(26)5-7-17)14(2)11-28(13)18-8-3-15(10-25)19(9-18)21(22,23)24/h3-9,13-14H,11-12,26H2,1-2H3,(H,27,30)/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide?
(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 69107964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).